Author/Authors :
Wu، نويسنده , , Z.J and Meng، نويسنده , , Q.B and Zhang، نويسنده , , S.Y، نويسنده ,
Abstract :
LaCn+ (n=2–8) have been studied using Hartree–Fock (HF) and B3LYP density functional method. The results indicated that at both levels, isomers with C2v, Cs symmetry for n=2, and edge insertion isomer for n=4, 6, 8, as well as edge binding isomer for n=3, 5, 7 were found as ground states. This is in good agreement with experimental results. The exceptional case is for n=6 at B3LYP level, in which edge insertion and edge binding isomers were computed to be near isoenergetic.
